4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C31H44N2O4 — CID 68870968

IUPAC4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)C1CCC(Oc2ccc3cc(C(=O)NCC(C)(C)CC(=O)O)nc(CC4CCCC4)c3c2)CC1
InChIInChI=1S/C31H44N2O4/c1-20(2)22-9-12-24(13-10-22)37-25-14-11-23-16-28(30(36)32-19-31(3,4)18-29(34)35)33-27(26(23)17-25)15-21-7-5-6-8-21/h11,14,16-17,20-22,24H,5-10,12-13,15,18-19H2,1-4H3,(H,32,36)(H,34,35)
InChIKeyFZATUDABEVQUNO-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.79
Rot. Bonds10

About 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68870968) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID68870968
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Name4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)C1CCC(Oc2ccc3cc(C(=O)NCC(C)(C)CC(=O)O)nc(CC4CCCC4)c3c2)CC1
InChIInChI=1S/C31H44N2O4/c1-20(2)22-9-12-24(13-10-22)37-25-14-11-23-16-28(30(36)32-19-31(3,4)18-29(34)35)33-27(26(23)17-25)15-21-7-5-6-8-21/h11,14,16-17,20-22,24H,5-10,12-13,15,18-19H2,1-4H3,(H,32,36)(H,34,35)
InChIKeyFZATUDABEVQUNO-UHFFFAOYSA-N
XLogP6.79
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 68870968) is 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)C1CCC(Oc2ccc3cc(C(=O)NCC(C)(C)CC(=O)O)nc(CC4CCCC4)c3c2)CC1.
What is the InChIKey of 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is FZATUDABEVQUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-20(2)22-9-12-24(13-10-22)37-25-14-11-23-16-28(30(36)32-19-31(3,4)18-29(34)35)33-27(26(23)17-25)15-21-7-5-6-8-21/h11,14,16-17,20-22,24H,5-10,12-13,15,18-19H2,1-4H3,(H,32,36)(H,34,35).
What are the key properties of 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 508.70 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68870968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).